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ACROSORGANICS-ZINC03632771

 MMsINC code: MMs00015036
Type: Neutral
Formula: C17H19NO
SMILES:   OC(C1NCCC1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H19NO/c19-17(16-12-7-13-18-16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,16,18-19H,7,12-13H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.345 g/mol  logS: -3.24312  SlogP: 2.986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309956  Sterimol/B1: 2.41952  Sterimol/B2: 3.31925  Sterimol/B3: 4.39841
  Sterimol/B4: 9.23405  Sterimol/L: 10.8509 
 
 Surface and Volume Properties
  Accessible surface: 480.543  Positive charged surface: 305.361  Negative charged surface: 175.182  Volume: 264.625
  Hydrophobic surface: 445.688  Hydrophilic surface: 34.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00015037
ACROSORGANICS-ZINC03632771